3-oxo-5-phenylpentanenitrile

• ChemBase ID: 277977
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: N#CCC(=O)CCc1ccccc1
• Canonical SMILES: N#CCC(=O)CCc1ccccc1
• InChI: InChI=1S/C11H11NO/c12-9-8-11(13)7-6-10-4-2-1-3-5-10/h1-5H,6-8H2
• InChIKey: QKDNXNGQNGDWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-5-phenylpentanenitrile
• IUPAC Traditional name: 3-oxo-5-phenylpentanenitrile
• Synonyms: 3-oxo-5-phenylpentanenitrile

Database IDs

• MDL Number: MFCD11187378
• PubChem SID: 164333887
• PubChem CID: 12740364

CALCULATED PROPERTIES

• Acid pKa: 7.9122095
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3336895
• LogD (pH = 7.4): 2.219065
• Log P: 2.3353655
• Molar Refractivity: 50.8411 cm^3
• Polarizability: 19.449638 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%